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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
2O7 2O7 '7A-[(4-cyanophenyl)methyl]-6-(3,5-di' non-polymer 43 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2O7
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
2O7 N43 N NS 0.000 0.000 0.000 0.000
2O7 C42 C CSP 0.000 -1.096 0.374 -0.086
2O7 C37 C CR6 0.000 -2.445 0.835 -0.192
2O7 C35 C CR16 0.000 -3.285 0.795 0.921
2O7 H35 H H 0.000 -2.915 0.414 1.865
2O7 C33 C CR16 0.000 -4.601 1.245 0.818
2O7 H33 H H 0.000 -5.256 1.216 1.680
2O7 C38 C CR16 0.000 -2.920 1.327 -1.408
2O7 H38 H H 0.000 -2.268 1.359 -2.272
2O7 C40 C CR16 0.000 -4.236 1.777 -1.511
2O7 H40 H H 0.000 -4.609 2.158 -2.454
2O7 C32 C CR6 0.000 -5.067 1.733 -0.398
2O7 C29 C CH2 0.000 -6.484 2.217 -0.509
2O7 H291 H H 0.000 -6.520 3.010 -1.259
2O7 H292 H H 0.000 -6.789 2.618 0.459
2O7 C1 C CT 0.000 -7.432 1.083 -0.916
2O7 N2 N NT 0.000 -7.261 -0.069 -0.064
2O7 C12 C C 0.000 -6.749 -1.172 -0.724
2O7 O28 O O 0.000 -6.543 -2.291 -0.285
2O7 C9 C CH2 0.000 -8.906 1.426 -0.674
2O7 H91 H H 0.000 -9.584 0.812 -1.270
2O7 H92 H H 0.000 -9.126 2.482 -0.847
2O7 C6 C CH2 0.000 -9.093 1.100 0.817
2O7 H61 H H 0.000 -10.125 0.829 1.049
2O7 H62 H H 0.000 -8.782 1.927 1.458
2O7 C3 C CH2 0.000 -8.181 -0.105 1.057
2O7 H32 H H 0.000 -8.731 -1.048 1.048
2O7 H31 H H 0.000 -7.621 -0.020 1.991
2O7 C14 C C 0.000 -7.053 0.496 -2.247
2O7 C15 C CSP 0.000 -7.170 1.216 -3.466
2O7 N16 N NS 0.000 -7.267 1.805 -4.461
2O7 C13 C C 0.000 -6.585 -0.765 -2.151
2O7 C17 C CR6 0.000 -6.115 -1.652 -3.216
2O7 C18 C CR16 0.000 -7.010 -2.508 -3.868
2O7 H18 H H 0.000 -8.055 -2.515 -3.583
2O7 C20 C CR6 0.000 -6.562 -3.354 -4.883
2O7 CL27 CL CL 0.000 -7.670 -4.403 -5.680
2O7 C24 C CR16 0.000 -4.767 -1.653 -3.591
2O7 H24 H H 0.000 -4.068 -0.994 -3.091
2O7 C23 C CR6 0.000 -4.320 -2.499 -4.606
2O7 CL26 CL CL 0.000 -2.660 -2.494 -5.061
2O7 C21 C CR16 0.000 -5.217 -3.350 -5.252
2O7 H21 H H 0.000 -4.870 -4.007 -6.039
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
2O7 N43 n/a C42 START
2O7 C42 N43 C37 .
2O7 C37 C42 C38 .
2O7 C35 C37 C33 .
2O7 H35 C35 . .
2O7 C33 C35 H33 .
2O7 H33 C33 . .
2O7 C38 C37 C40 .
2O7 H38 C38 . .
2O7 C40 C38 C32 .
2O7 H40 C40 . .
2O7 C32 C40 C29 .
2O7 C29 C32 C1 .
2O7 H291 C29 . .
2O7 H292 C29 . .
2O7 C1 C29 C14 .
2O7 N2 C1 C12 .
2O7 C12 N2 O28 .
2O7 O28 C12 . .
2O7 C9 C1 C6 .
2O7 H91 C9 . .
2O7 H92 C9 . .
2O7 C6 C9 C3 .
2O7 H61 C6 . .
2O7 H62 C6 . .
2O7 C3 C6 H31 .
2O7 H32 C3 . .
2O7 H31 C3 . .
2O7 C14 C1 C13 .
2O7 C15 C14 N16 .
2O7 N16 C15 . .
2O7 C13 C14 C17 .
2O7 C17 C13 C24 .
2O7 C18 C17 C20 .
2O7 H18 C18 . .
2O7 C20 C18 CL27 .
2O7 CL27 C20 . .
2O7 C24 C17 C23 .
2O7 H24 C24 . .
2O7 C23 C24 C21 .
2O7 CL26 C23 . .
2O7 C21 C23 H21 .
2O7 H21 C21 . END
2O7 C3 N2 . ADD
2O7 C12 C13 . ADD
2O7 C20 C21 . ADD
2O7 C32 C33 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
2O7 C42 N43 triple 1.158 0.020
2O7 C37 C42 single 1.285 0.020
2O7 C35 C37 double 1.390 0.020
2O7 C38 C37 single 1.390 0.020
2O7 C33 C35 single 1.390 0.020
2O7 C40 C38 double 1.390 0.020
2O7 C32 C33 double 1.390 0.020
2O7 C32 C40 single 1.390 0.020
2O7 C29 C32 single 1.511 0.020
2O7 C1 C29 single 1.524 0.020
2O7 CL26 C23 single 1.795 0.020
2O7 C23 C24 double 1.390 0.020
2O7 C21 C23 single 1.390 0.020
2O7 N16 C15 triple 1.158 0.020
2O7 C24 C17 single 1.390 0.020
2O7 C15 C14 single 1.255 0.020
2O7 C20 C21 double 1.390 0.020
2O7 C14 C1 single 1.507 0.020
2O7 C13 C14 double 1.330 0.020
2O7 C17 C13 single 1.500 0.020
2O7 C18 C17 double 1.390 0.020
2O7 N2 C1 single 1.472 0.020
2O7 C9 C1 single 1.524 0.020
2O7 C12 C13 single 1.460 0.020
2O7 C12 N2 single 1.416 0.020
2O7 O28 C12 double 1.220 0.020
2O7 C3 N2 single 1.469 0.020
2O7 C20 C18 single 1.390 0.020
2O7 CL27 C20 single 1.795 0.020
2O7 C3 C6 single 1.524 0.020
2O7 C6 C9 single 1.524 0.020
2O7 H31 C3 single 1.092 0.020
2O7 H32 C3 single 1.092 0.020
2O7 H91 C9 single 1.092 0.020
2O7 H92 C9 single 1.092 0.020
2O7 H21 C21 single 1.083 0.020
2O7 H24 C24 single 1.083 0.020
2O7 H33 C33 single 1.083 0.020
2O7 H35 C35 single 1.083 0.020
2O7 H61 C6 single 1.092 0.020
2O7 H62 C6 single 1.092 0.020
2O7 H18 C18 single 1.083 0.020
2O7 H291 C29 single 1.092 0.020
2O7 H292 C29 single 1.092 0.020
2O7 H38 C38 single 1.083 0.020
2O7 H40 C40 single 1.083 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
2O7 N43 C42 C37 180.000 3.000
2O7 C42 C37 C35 120.000 3.000
2O7 C42 C37 C38 120.000 3.000
2O7 C35 C37 C38 120.000 3.000
2O7 C37 C35 H35 120.000 3.000
2O7 C37 C35 C33 120.000 3.000
2O7 H35 C35 C33 120.000 3.000
2O7 C35 C33 H33 120.000 3.000
2O7 C35 C33 C32 120.000 3.000
2O7 H33 C33 C32 120.000 3.000
2O7 C37 C38 H38 120.000 3.000
2O7 C37 C38 C40 120.000 3.000
2O7 H38 C38 C40 120.000 3.000
2O7 C38 C40 H40 120.000 3.000
2O7 C38 C40 C32 120.000 3.000
2O7 H40 C40 C32 120.000 3.000
2O7 C40 C32 C29 120.000 3.000
2O7 C40 C32 C33 120.000 3.000
2O7 C29 C32 C33 120.000 3.000
2O7 C32 C29 H291 109.470 3.000
2O7 C32 C29 H292 109.470 3.000
2O7 C32 C29 C1 109.470 3.000
2O7 H291 C29 H292 107.900 3.000
2O7 H291 C29 C1 109.470 3.000
2O7 H292 C29 C1 109.470 3.000
2O7 C29 C1 N2 109.500 3.000
2O7 C29 C1 C9 111.000 3.000
2O7 C29 C1 C14 109.470 3.000
2O7 N2 C1 C9 109.500 3.000
2O7 N2 C1 C14 109.500 3.000
2O7 C9 C1 C14 109.470 3.000
2O7 C1 N2 C12 109.500 3.000
2O7 C1 N2 C3 109.500 3.000
2O7 C12 N2 C3 109.470 3.000
2O7 N2 C12 O28 120.000 3.000
2O7 N2 C12 C13 120.000 3.000
2O7 O28 C12 C13 120.500 3.000
2O7 C1 C9 H91 109.470 3.000
2O7 C1 C9 H92 109.470 3.000
2O7 C1 C9 C6 111.000 3.000
2O7 H91 C9 H92 107.900 3.000
2O7 H91 C9 C6 109.470 3.000
2O7 H92 C9 C6 109.470 3.000
2O7 C9 C6 H61 109.470 3.000
2O7 C9 C6 H62 109.470 3.000
2O7 C9 C6 C3 111.000 3.000
2O7 H61 C6 H62 107.900 3.000
2O7 H61 C6 C3 109.470 3.000
2O7 H62 C6 C3 109.470 3.000
2O7 C6 C3 H32 109.470 3.000
2O7 C6 C3 H31 109.470 3.000
2O7 C6 C3 N2 109.470 3.000
2O7 H32 C3 H31 107.900 3.000
2O7 H32 C3 N2 109.470 3.000
2O7 H31 C3 N2 109.470 3.000
2O7 C1 C14 C15 120.000 3.000
2O7 C1 C14 C13 120.000 3.000
2O7 C15 C14 C13 120.000 3.000
2O7 C14 C15 N16 180.000 3.000
2O7 C14 C13 C17 120.000 3.000
2O7 C14 C13 C12 120.000 3.000
2O7 C17 C13 C12 120.000 3.000
2O7 C13 C17 C18 120.000 3.000
2O7 C13 C17 C24 120.000 3.000
2O7 C18 C17 C24 120.000 3.000
2O7 C17 C18 H18 120.000 3.000
2O7 C17 C18 C20 120.000 3.000
2O7 H18 C18 C20 120.000 3.000
2O7 C18 C20 CL27 120.000 3.000
2O7 C18 C20 C21 120.000 3.000
2O7 CL27 C20 C21 120.000 3.000
2O7 C17 C24 H24 120.000 3.000
2O7 C17 C24 C23 120.000 3.000
2O7 H24 C24 C23 120.000 3.000
2O7 C24 C23 CL26 120.000 3.000
2O7 C24 C23 C21 120.000 3.000
2O7 CL26 C23 C21 120.000 3.000
2O7 C23 C21 H21 120.000 3.000
2O7 C23 C21 C20 120.000 3.000
2O7 H21 C21 C20 120.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
2O7 var_1 N43 C42 C37 C38 -157.880 20.000 1
2O7 CONST_1 C42 C37 C35 C33 180.000 0.000 0
2O7 CONST_2 C37 C35 C33 C32 0.000 0.000 0
2O7 CONST_3 C42 C37 C38 C40 180.000 0.000 0
2O7 CONST_4 C37 C38 C40 C32 0.000 0.000 0
2O7 CONST_5 C38 C40 C32 C29 180.000 0.000 0
2O7 CONST_6 C40 C32 C33 C35 0.000 0.000 0
2O7 var_2 C40 C32 C29 C1 90.004 20.000 2
2O7 var_3 C32 C29 C1 C14 -60.045 20.000 1
2O7 var_4 C29 C1 N2 C12 -120.000 20.000 1
2O7 var_5 C1 N2 C12 O28 180.000 20.000 1
2O7 var_6 N2 C12 C13 C14 0.000 20.000 1
2O7 var_7 C29 C1 C9 C6 -90.000 20.000 1
2O7 var_8 C1 C9 C6 C3 -30.000 20.000 3
2O7 var_9 C9 C6 C3 N2 30.000 20.000 3
2O7 var_10 C6 C3 N2 C1 0.000 20.000 1
2O7 var_11 C29 C1 C14 C13 120.000 20.000 1
2O7 var_12 C1 C14 C15 N16 -26.346 20.000 1
2O7 var_13 C1 C14 C13 C17 180.000 20.000 1
2O7 var_14 C14 C13 C17 C24 90.010 20.000 1
2O7 CONST_7 C13 C17 C18 C20 180.000 0.000 0
2O7 CONST_8 C17 C18 C20 CL27 180.000 0.000 0
2O7 CONST_9 C18 C20 C21 C23 0.000 0.000 0
2O7 CONST_10 C13 C17 C24 C23 180.000 0.000 0
2O7 CONST_11 C17 C24 C23 C21 0.000 0.000 0
2O7 CONST_12 C24 C23 C21 C20 0.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
2O7 chir_01 C1 C9 C14 N2 positiv
2O7 chir_02 N2 C1 C3 C12 negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
2O7 plan-1 C12 0.020
2O7 plan-1 C13 0.020
2O7 plan-1 O28 0.020
2O7 plan-1 N2 0.020
2O7 plan-2 C13 0.020
2O7 plan-2 C12 0.020
2O7 plan-2 C14 0.020
2O7 plan-2 C17 0.020
2O7 plan-3 C14 0.020
2O7 plan-3 C1 0.020
2O7 plan-3 C13 0.020
2O7 plan-3 C15 0.020
2O7 plan-4 C20 0.020
2O7 plan-4 C21 0.020
2O7 plan-4 C18 0.020
2O7 plan-4 CL27 0.020
2O7 plan-4 C24 0.020
2O7 plan-4 C17 0.020
2O7 plan-4 C23 0.020
2O7 plan-4 H21 0.020
2O7 plan-4 H24 0.020
2O7 plan-4 C13 0.020
2O7 plan-4 H18 0.020
2O7 plan-4 CL26 0.020
2O7 plan-5 C32 0.020
2O7 plan-5 C33 0.020
2O7 plan-5 C29 0.020
2O7 plan-5 C40 0.020
2O7 plan-5 C35 0.020
2O7 plan-5 C37 0.020
2O7 plan-5 C38 0.020
2O7 plan-5 H33 0.020
2O7 plan-5 H35 0.020
2O7 plan-5 C42 0.020
2O7 plan-5 H38 0.020
2O7 plan-5 H40 0.020
# ------------------------------------------------------
|
